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Cs6Rb9Hg

Alexandria ALEX

Alex-ID: agm005580997 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
Cs6Rb9Hg
Alex-ID
agm005580997
元素数
3
位点数
16
空间群
I4/m (#87)
晶系
tetragonal
体积
1,481.95
ų
晶胞参数 a
11.6033
Å
晶胞参数 b
11.6033
Å
晶胞参数 c
13.7286
Å
α 角
115.00
°
β 角
115.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs6Rb9Hg
Cs
6.00 · 37.5%
Rb
9.00 · 56.3%
Hg
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0115
eV/atom
形成能
-0.0181
eV/atom
校正后总能量
-14.4970
eV
原始总能量
-14.4970
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.2803
总磁矩
0.0007
μB

其他信息

原型 ID

AB6C9_15_spg87

分解产物

Cs2Hg Cs Rb

计算时间

2023-06-09 08:59:58.403860

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005580997).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005580997
data_agm005580997
_cell_length_a     11.60330
_cell_length_b     11.60330
_cell_length_c     13.72856
_cell_angle_alpha  114.99864
_cell_angle_beta   114.99866
_cell_angle_gamma  90.00003
_cell_volume       1481.95039
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.69202 0.88811 1.00000 1.00000
  Cs2 Cs 0.30798 0.11189 0.00000 1.00000
  Cs3 Cs 0.88811 0.30798 1.00000 1.00000
  Cs4 Cs 0.11189 0.69202 0.00000 1.00000
  Cs5 Cs 0.82687 0.82687 0.65373 1.00000
  Cs6 Cs 0.17313 0.17313 0.34627 1.00000
  Rb1 Rb 0.97053 0.76833 0.33734 1.00000
  Rb2 Rb 0.36682 0.56901 0.33734 1.00000
  Rb3 Rb 0.76833 0.36682 0.33734 1.00000
  Rb4 Rb 0.56901 0.97053 0.33734 1.00000
  Rb5 Rb 0.02947 0.23167 0.66266 1.00000
  Rb6 Rb 0.63318 0.43099 0.66266 1.00000
  Rb7 Rb 0.23167 0.63318 0.66266 1.00000
  Rb8 Rb 0.43099 0.02947 0.66266 1.00000
  Rb9 Rb 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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